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- Volume 22, Issue 21, 2016
Current Pharmaceutical Design - Volume 22, Issue 21, 2016
Volume 22, Issue 21, 2016
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Drugs Polypharmacology by In Silico Methods: New Opportunities in Drug Discovery
Background: Polypharmacology, defined as the modulation of multiple proteins rather than a single target to achieve a desired therapeutic effect, has been gaining increasing attention since 1990s, when industries had to withdraw several drugs due to their adverse effects, leading to permanent injuries or death, with multi-billiondollar legal damages. Therefore, if up to then the “one drug one target” paradigm had see Read More
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Ligand-Based Virtual Screening Using Tailored Ensembles: A Prioritization Tool for Dual A2A Adenosine Receptor Antagonists / Monoamine Oxidase B Inhibitors
Background: Virtual Screening methodologies have emerged as efficient alternatives for the discovery of new drug candidates. At the same time, ensemble methods are nowadays frequently used to overcome the limitations of employing a single model in ligand-based drug design. However, many applications of ensemble methods to this area do not consider important aspects related to both virtual screening and the modeli Read More
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Harnessing Polypharmacology with Computer-Aided Drug Design and Systems Biology
Authors: Henri Wathieu, Naiem T. Issa, Stephen W. Byers and Sivanesan DakshanamurthyThe ascent of polypharmacology in drug development has many implications for disease therapy, most notably in the efforts of drug discovery, drug repositioning, precision medicine and combination therapy. The single- target approach to drug development has encountered difficulties in predicting drugs that are both clinically efficacious and avoid toxicity. By contrast, polypharmacology offers the possibility of a controlled Read More
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Exploring Polypharmacology in Drug Discovery and Repurposing Using the CANDO Platform
Authors: Gaurav Chopra and Ram SamudralaBackground: Traditional drug discovery approaches focus on a limited set of target molecules for treatment against specific indications/diseases. However, drug absorption, dispersion, metabolism, and excretion (ADME) involve interactions with multiple protein systems. Drugs approved for particular indication(s) may be repurposed as novel therapeutics for others. The severely declining rate of discovery and increasing cost Read More
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Computational Drug Repositioning by Target Hopping: A Use Case in Chagas Disease
Background: Drug repositioning aims to identify novel indications for existing drugs. One approach to repositioning exploits shared binding sites between the drug targets and other proteins. Here, we review the principle and algorithms of such target hopping and illustrate them in Chagas disease, an in Latin America widely spread, but neglected disease. Conclusion: We demonstrate how target hopping recovers known tre Read More
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Multi-Target Drugs for Neglected Diseases
Background: Diseases perceived as neglected tropical infections are generally caused by parasites which reach poor, underserved populations (primarily infrastructure), cause serious damage to health, and many deaths. AIDS and tuberculosis, (although not classified as neglected by WHO), are discriminated against infections which cause great social damage. The drugs currently used to treat these diseases do not have the Read More
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Tailored Multi-Target Agents. Applications and Design Considerations
By Alan TaleviBackground: In contrast to the one target-one drug paradigm, multi-target agents seem as a promising alternative to manage complex disorders and health conditions linked to drug resistance issues. In fact, many longstanding drugs are in fact unintended multi-functional therapeutics that have emerged from phenotypic screening. The last two decades, however, have witnessed the emergence of tailored multi-target agen Read More
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Polypharmacology in Drug Discovery: A Review from Systems Pharmacology Perspective
Authors: Wenjuan Zhang, Yaofei Bai, Yonghua Wang and Wei XiaoBackground: The complexity of diseases has led to recent interest in polypharmacology, which suggests that many effective drugs specially modulate multiple targets. Drugs with multiple targets can provide a superior therapeutic effect and decrease in side effect profile compared to ligands with single target, especially in the treatment of complex diseases, such as tumors, nervous system diseases and inflammatory Read More
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Progress in the Rational Design for Polypharmacology Drug
Authors: Jinming Zhou, Quanjie Li, Meng Wu, Chao Chen and Shan CenBackground: Polypharmacology plays an important role in drug discovery. Polypharmacology drugs strategy provides a novel way in drug design. However, to develop a polypharmacology drug with desired profile remains a challenge. Methods: Owing to the huge progress in computational biology and chemistry, the rational drug design is becoming increasingly important in discovery of polypharmacology drug. Results: Seve Read More
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Label-Free Cell Phenotypic Assays for Assessing Drug Polypharmacology
Authors: Jixia Wang, Xiuli Zhang, Ye Fang and Xinmiao LiangBackground: Most drugs exert their biological and physiological effects via binding to protein targets. Although drugs are traditionally optimized against a single protein, most marketed drugs exhibit clinically relevant polypharmacology – the activity of drugs at multiple targets. The wide-spread presence of polypharmacology makes it challenging to assess the mechanisms of action of multi-target drugs. Methods: This pap Read More
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1, 2-Benzisoxazole: A Privileged Structure with a Potential for Polypharmacology
More LessBackground: Privileged structures are potentially able to bind to a diverse range of biologically important proteins with high affinities, thus benefiting the discovery of novel bioactive compounds. 1,2-Benxisoxazole derivatives can be such important types of “privileged structures” possessing a rich diversity of biological properties especially in the area of CNS disorders. Methods: This review seeks to explore the mos Read More
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Polypharmacological Drugs in the Treatment of Epilepsy: The Comprehensive Review of Marketed and New Emerging Molecules
Authors: Shikha Kumari, Chandra Bhushan Mishra and Manisha TiwariEpilepsy is a complex neurological disorder which has plagued the human population through the ages and continues to affect about 50 million people worldwide. A better understanding of the pathogenesis of epilepsy unmasks various molecular targets for the treatment of epilepsy. The currently used antiepileptic drugs (AEDs) predominately target voltage-gated ion channels (Na+γ, Ca2+γ and K+γ), GABAA receptor, glu Read More
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Epidermal Growth Factor Receptor (EGFR) and its Cross-Talks with Topoisomerases: Challenges and Opportunities for Multi-Target Anticancer Drugs
Authors: Monika Chauhan, Gourav Sharma, Gaurav Joshi and Raj KumarBackground: The interactions of Epidermal Growth Factor Receptor (EGFR) and topoisomerases have been seen in various cancer including brain, breast, ovarian, colorectal, gastric, etc. Methods: The studies in adenocarcinoma patients, chromogenic in situ hybridization, western blotting, receptor binding assay and electromobility shift assays, etc. threw light on the biophysical and biochemical features of EGFR and Topoiso Read More
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Polypharmacological Properties and Therapeutic Potential of β-Caryophyllene: A Dietary Phytocannabinoid of Pharmaceutical Promise
Background: β-Caryophyllene (BCP) is a natural bicyclic sesquiterpene abundantly found in essential oils from various spices, fruits and medicinal as well as ornamental plants. It is approved by United States Food and Drug Administration and European agencies as food additive, taste enhancer and flavoring agent and termed as a phytocannabinoid. Methods: All the available literature on BCP and its synonyms were collected thr Read More
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Imidazole Derivatives as Potential Therapeutic Agents
Authors: Archana Sharma, Vipin Kumar, Rajeev Kharb, Sunil Kumar, Prabodh Chander Sharma and Dharam Pal PathakBackground: The imidazole nucleus is inimitable and ubiquitous and it is very well known to play an important role in living organisms. Imidazole derivatives are under intensive scientific exploration due to their diverse and significant pharmacological activities. Methods: The present paper is an attempt to discuss chemistry, synthetic aspects including click chemistry procedures of imidazoles through systematic literature surv Read More
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Volumes & issues
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Volume 31 (2025)
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Volume 30 (2024)
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Volume 29 (2023)
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Volume 28 (2022)
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Volume 27 (2021)
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Volume 26 (2020)
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Volume 25 (2019)
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Volume 24 (2018)
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Volume 23 (2017)
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Volume 22 (2016)
- Issue 46
- Issue 45
- Issue 44
- Issue 43
- Issue 41
- Issue 42
- Issue 40
- Issue 39
- Issue 38
- Issue 37
- Issue 36
- Issue 35
- Issue 34
- Issue 32
- Issue 31
- Issue 30
- Issue 29
- Issue 28
- Issue 27
- Issue 26
- Issue 25
- Issue 24
- Issue 23
- Issue 22
- Issue 21
- Issue 20
- Issue 19
- Issue 18
- Issue 17
- Issue 16
- Issue 15
- Issue 14
- Issue 13
- Issue 12
- Issue 11
- Issue 10
- Issue 9
- Issue 8
- Issue 7
- Issue 6
- Issue 5
- Issue 4
- Issue 33
- Issue 3
- Issue 2
- Issue 1
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Volume 21 (2015)
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Volume 20 (2014)
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Volume 19 (2013)
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Volume 18 (2012)
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Volume 17 (2011)
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Volume 16 (2010)
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Volume 15 (2009)
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Volume 14 (2008)
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Volume 13 (2007)
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Volume 12 (2006)
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Volume 11 (2005)
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Volume 10 (2004)
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Volume 9 (2003)
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Volume 8 (2002)
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Volume 7 (2001)
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Volume 6 (2000)
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